1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C27H31F3N6O3 — CID 85472934

IUPAC1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc(C(F)(F)F)nc3)n2)c1
InChIInChI=1S/C27H31F3N6O3/c1-31-16-20(37)17-39-21-6-2-5-18(13-21)26-34-22(19-8-9-23(33-15-19)27(28,29)30)14-24(35-26)32-10-4-12-36-11-3-7-25(36)38/h2,5-6,8-9,13-15,20,31,37H,3-4,7,10-12,16-17H2,1H3,(H,32,34,35)
InChIKeyNZIZKEQGQVFHPR-UHFFFAOYSA-N
MW544.58 g/mol
LogP3.61
Rot. Bonds12

About 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 85472934) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID85472934
Molecular FormulaC27H31F3N6O3
Molecular Weight544.58 g/mol
Exact Mass544.24
IUPAC Name1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESCNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc(C(F)(F)F)nc3)n2)c1
InChIInChI=1S/C27H31F3N6O3/c1-31-16-20(37)17-39-21-6-2-5-18(13-21)26-34-22(19-8-9-23(33-15-19)27(28,29)30)14-24(35-26)32-10-4-12-36-11-3-7-25(36)38/h2,5-6,8-9,13-15,20,31,37H,3-4,7,10-12,16-17H2,1H3,(H,32,34,35)
InChIKeyNZIZKEQGQVFHPR-UHFFFAOYSA-N
XLogP3.61
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 85472934) is 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3ccc(C(F)(F)F)nc3)n2)c1.
What is the InChIKey of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is NZIZKEQGQVFHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-31-16-20(37)17-39-21-6-2-5-18(13-21)26-34-22(19-8-9-23(33-15-19)27(28,29)30)14-24(35-26)32-10-4-12-36-11-3-7-25(36)38/h2,5-6,8-9,13-15,20,31,37H,3-4,7,10-12,16-17H2,1H3,(H,32,34,35).
What are the key properties of 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 544.58 g/mol, XLogP of 3.61, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 85472934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).